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NIH-ZINC04057148

 MMsINC code: MMs02529699
Type: Neutral
Formula: C26H28N4O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC2N(Cc3ccccc3)C(=O)c3c2nccc3)cc1
InChI:   InChI=1/C26H28N4O3S/c31-26-23-11-8-16-27-24(23)25(30(26)19-20-9-4-3-5-10-20)28-21-12-14-22(15-13-21)34(32,33)29-17-6-1-2-7-18-29/h3-5,8-16,25,28H,1-2,6-7,17-19H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.601 g/mol  logS: -4.55111  SlogP: 4.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818126  Sterimol/B1: 2.28422  Sterimol/B2: 2.85065  Sterimol/B3: 5.12084
  Sterimol/B4: 10.8642  Sterimol/L: 18.1514 
 
 Surface and Volume Properties
  Accessible surface: 717.194  Positive charged surface: 455.611  Negative charged surface: 261.583  Volume: 444.125
  Hydrophobic surface: 603.43  Hydrophilic surface: 113.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.